subroutine beta_hexene_init()
use molecule
implicit none
   !-------------------------------------------------------------------------
   natom    = 18
   neighmax = 4
   molname  = "beta_hexene"
   !
   if ( allocated(neigh   )) deallocate( neigh   )
   if ( allocated(element )) deallocate( element )
   if ( allocated(molpos  )) deallocate( molpos  )
   allocate( element(natom), neigh(neighmax, natom), molpos(3,natom) )
   !
   element( 1) = "Ct"
   element( 2) = "Ht"
   element( 3) = "Ht"
   element( 4) = "Ht"
   element( 5) = "CM"
   element( 6) = "HC"
   element( 7) = "CM"
   element( 8) = "HC"
   element( 9) = "CT"
   element(10) = "HT"
   element(11) = "HT"
   element(12) = "CT"
   element(13) = "HT"
   element(14) = "HT"
   element(15) = "Ct"
   element(16) = "Ht"
   element(17) = "Ht"
   element(18) = "Ht"
   !
   neigh(:, 1) = (/ 2, 3, 4, 5 /)
   neigh(:, 2) = (/ 1, 0, 0, 0 /)
   neigh(:, 3) = (/ 1, 0, 0, 0 /)
   neigh(:, 4) = (/ 1, 0, 0, 0 /)
   neigh(:, 5) = (/ 1, 6, 7, 0 /)
   neigh(:, 6) = (/ 5, 0, 0, 0 /)
   neigh(:, 7) = (/ 5, 8, 9, 0 /)
   neigh(:, 8) = (/ 7, 0, 0, 0 /)
   neigh(:, 9) = (/ 7,10,11,12 /)
   neigh(:,10) = (/ 9, 0, 0, 0 /)
   neigh(:,11) = (/ 9, 0, 0, 0 /)
   neigh(:,12) = (/ 9,13,14,15 /)
   neigh(:,13) = (/12, 0, 0, 0 /)
   neigh(:,14) = (/12, 0, 0, 0 /)
   neigh(:,15) = (/12,16,17,18 /)
   neigh(:,16) = (/15, 0, 0, 0 /)
   neigh(:,17) = (/15, 0, 0, 0 /)
   neigh(:,18) = (/15, 0, 0, 0 /)
   !
   molpos(:, 1) = (/ -8.8443D0, 0.1349D0, 0.0000D0 /) ! C --> H2C=
   molpos(:, 2) = (/ -9.6813D0, 0.8331D0, 0.0000D0 /) ! H --> H2C=
   molpos(:, 3) = (/ -8.8952D0,-0.4925D0, 0.8899D0 /) ! H --> H2C=
   molpos(:, 4) = (/ -8.8952D0,-0.4925D0,-0.8899D0 /) ! C --> =CH
   molpos(:, 5) = (/ -7.5197D0, 0.9204D0, 0.0000D0 /) ! H --> =CH
   molpos(:, 6) = (/ -7.5324D0, 2.0103D0, 0.0000D0 /) ! C --> CH2 3
   molpos(:, 7) = (/ -6.1772D0, 0.1660D0, 0.0000D0 /) ! H --> CH2 3
   molpos(:, 8) = (/ -6.1645D0,-0.9240D0, 0.0000D0 /) ! H --> CH2 3
   molpos(:, 9) = (/ -4.8526D0, 0.9514D0, 0.0000D0 /) ! C --> CH2 4
   molpos(:,10) = (/ -4.8599D0, 1.5805D0,-0.8901D0 /) ! H --> CH2 4
   molpos(:,11) = (/ -4.8599D0, 1.5805D0, 0.8901D0 /) ! H --> CH2 4
   molpos(:,12) = (/ -3.5101D0, 0.1970D0, 0.0000D0 /) ! C --> CH2 5
   molpos(:,13) = (/ -3.5028D0,-0.4321D0, 0.8901D0 /) ! H --> CH2 5
   molpos(:,14) = (/ -3.5028D0,-0.4321D0,-0.8901D0 /) ! H --> CH2 5
   molpos(:,15) = (/ -2.1855D0, 0.9824D0, 0.0000D0 /) ! C --> CH3 6
   molpos(:,16) = (/ -1.3485D0, 0.2843D0,-0.0000D0 /) ! H --> CH3 6
   molpos(:,17) = (/ -2.1346D0, 1.6099D0, 0.8899D0 /) ! H --> CH3 6
   molpos(:,18) = (/ -2.1346D0, 1.6099D0,-0.8899D0 /) ! H --> CH3 6
   !-------------------------------------------------------------------------
end subroutine beta_hexene_init
